N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine

C26H25N7O — CID 165414582

IUPACN-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine
SMILESc1ccc2oc(-c3cc4ccc(-c5nccc(NC6CCC7NNCC7C6)n5)cc4[nH]3)nc2c1
InChIInChI=1S/C26H25N7O/c1-2-4-23-20(3-1)31-26(34-23)22-12-15-5-6-16(13-21(15)30-22)25-27-10-9-24(32-25)29-18-7-8-19-17(11-18)14-28-33-19/h1-6,9-10,12-13,17-19,28,30,33H,7-8,11,14H2,(H,27,29,32)
InChIKeyPHIHIUQYWRWNCY-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.49
Rot. Bonds4

About N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine

N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine (PubChem CID 165414582) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine
PubChem CID165414582
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC NameN-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine
SMILESc1ccc2oc(-c3cc4ccc(-c5nccc(NC6CCC7NNCC7C6)n5)cc4[nH]3)nc2c1
InChIInChI=1S/C26H25N7O/c1-2-4-23-20(3-1)31-26(34-23)22-12-15-5-6-16(13-21(15)30-22)25-27-10-9-24(32-25)29-18-7-8-19-17(11-18)14-28-33-19/h1-6,9-10,12-13,17-19,28,30,33H,7-8,11,14H2,(H,27,29,32)
InChIKeyPHIHIUQYWRWNCY-UHFFFAOYSA-N
XLogP4.49
TPSA103.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine with MolForge

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Related Compounds

5-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-pyridazin-4-yl-1,3-dihydroisoindole-2-carboxamide
CID 146047243
cis-(1R,2S)-4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1,2-diol
CID 138020161
2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenol
CID 136661730
4-[(2-phenylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060125
N-cyclopropyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379449
N-[2-(2-methyl-1H-indol-6-yl)pyrimidin-4-yl]-5,6-dihydro-1H-indazol-5-amine
CID 170388549
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032
N-[2-(2-isoquinolin-3-yl-1H-indol-6-yl)pyrimidin-4-yl]-1H-indazol-5-amine
CID 137387403
[5-(1,3-benzoxazol-2-yl)-2-cyclopropylphenyl]hydrazine
CID 174653624
2-(4,5-dichloro-1H-imidazol-2-yl)-1,3-benzoxazole
CID 20511918
4-(1,3-benzoxazol-2-yl)-N-methylcyclohexan-1-amine
CID 116999923
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine?
The IUPAC name of N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine (CID 165414582) is N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine.
What is the SMILES notation for N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine?
The canonical SMILES for N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine is c1ccc2oc(-c3cc4ccc(-c5nccc(NC6CCC7NNCC7C6)n5)cc4[nH]3)nc2c1.
What is the InChIKey of N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine?
The InChIKey is PHIHIUQYWRWNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-2-4-23-20(3-1)31-26(34-23)22-12-15-5-6-16(13-21(15)30-22)25-27-10-9-24(32-25)29-18-7-8-19-17(11-18)14-28-33-19/h1-6,9-10,12-13,17-19,28,30,33H,7-8,11,14H2,(H,27,29,32).
What are the key properties of N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine?
N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine has a molecular weight of 451.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine is sourced from PubChem (CID 165414582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).